(3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H24N4O4 — CID 95869962

IUPAC(3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCn1nccc1C(=O)N1CC2(CCN(C(=O)C3CC3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H24N4O4/c1-20-13(4-7-19-20)16(24)22-11-18(10-14(22)17(25)26)5-8-21(9-6-18)15(23)12-2-3-12/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyKXJGHIDZHARNQQ-AWEZNQCLSA-N
MW360.41 g/mol
LogP0.74
Rot. Bonds3

About (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95869962) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95869962
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name(3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCn1nccc1C(=O)N1CC2(CCN(C(=O)C3CC3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H24N4O4/c1-20-13(4-7-19-20)16(24)22-11-18(10-14(22)17(25)26)5-8-21(9-6-18)15(23)12-2-3-12/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyKXJGHIDZHARNQQ-AWEZNQCLSA-N
XLogP0.74
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95869962) is (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cn1nccc1C(=O)N1CC2(CCN(C(=O)C3CC3)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is KXJGHIDZHARNQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-20-13(4-7-19-20)16(24)22-11-18(10-14(22)17(25)26)5-8-21(9-6-18)15(23)12-2-3-12/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,25,26)/t14-/m0/s1.
What are the key properties of (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95869962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).